logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC02136458

 MMsINC code: MMs02875444
Type: Neutral
Formula: C15H18N4O3S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)CC(C)C)cc1
InChI:   InChI=1/C15H18N4O3S3/c1-10(2)9-13(20)18-14(23)17-11-3-5-12(6-4-11)25(21,22)19-15-16-7-8-24-15/h3-8,10H,9H2,1-2H3,(H,16,19)(H2,17,18,20,23)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=100.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.532 g/mol  logS: -5.42324  SlogP: 2.803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312898  Sterimol/B1: 2.68517  Sterimol/B2: 3.88516  Sterimol/B3: 4.26816
  Sterimol/B4: 5.66698  Sterimol/L: 19.4648 
 
 Surface and Volume Properties
  Accessible surface: 620.354  Positive charged surface: 360.698  Negative charged surface: 259.656  Volume: 333.5
  Hydrophobic surface: 359.375  Hydrophilic surface: 260.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.